5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate

C16H10F5N2O6- — CID 22261504

IUPAC5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESO=C([O-])N1C(=O)OC(c2ccc(F)cc2)C1Cc1cc(OC(F)(F)C(F)F)no1
InChIInChI=1S/C16H11F5N2O6/c17-8-3-1-7(2-4-8)12-10(23(14(24)25)15(26)27-12)5-9-6-11(22-29-9)28-16(20,21)13(18)19/h1-4,6,10,12-13H,5H2,(H,24,25)/p-1
InChIKeyLEWPLIGHLNRMJQ-UHFFFAOYSA-M
MW421.25 g/mol
LogP2.50
Rot. Bonds6

About 5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate

5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 22261504) has the molecular formula C16H10F5N2O6- and a molecular weight of 421.25 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID22261504
Molecular FormulaC16H10F5N2O6-
Molecular Weight421.25 g/mol
Exact Mass421.05
IUPAC Name5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESO=C([O-])N1C(=O)OC(c2ccc(F)cc2)C1Cc1cc(OC(F)(F)C(F)F)no1
InChIInChI=1S/C16H11F5N2O6/c17-8-3-1-7(2-4-8)12-10(23(14(24)25)15(26)27-12)5-9-6-11(22-29-9)28-16(20,21)13(18)19/h1-4,6,10,12-13H,5H2,(H,24,25)/p-1
InChIKeyLEWPLIGHLNRMJQ-UHFFFAOYSA-M
XLogP2.50
TPSA104.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of 5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate (CID 22261504) is 5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for 5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for 5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate is O=C([O-])N1C(=O)OC(c2ccc(F)cc2)C1Cc1cc(OC(F)(F)C(F)F)no1.
What is the InChIKey of 5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is LEWPLIGHLNRMJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11F5N2O6/c17-8-3-1-7(2-4-8)12-10(23(14(24)25)15(26)27-12)5-9-6-11(22-29-9)28-16(20,21)13(18)19/h1-4,6,10,12-13H,5H2,(H,24,25)/p-1.
What are the key properties of 5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate?
5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 421.25 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 22261504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).